N-[2-(pyridin-4-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 335755
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCc2ccncc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCc1ccncc1)c1cccnc1
• InChI: InChI=1S/C20H20N6O/c27-20(16-2-1-7-22-12-16)26-11-6-17-18(13-26)24-14-25-19(17)23-10-5-15-3-8-21-9-4-15/h1-4,7-9,12,14H,5-6,10-11,13H2,(H,23,24,25)
• InChIKey: QBCBRRDUAFAGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-4-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(pyridin-4-yl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: 7-(pyridin-3-ylcarbonyl)-N-(2-pyridin-4-ylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.268661
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.51883596
• LogD (pH = 7.4): 0.83239865
• Log P: 0.8385865
• 摩尔折射率: 104.5552 cm^3
• 极化性: 38.29922 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -1.91
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5